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Molecule
4-Morpholineethanesulfonic Acid, Hydrate (1:1)
CAS: 145224-94-8 · C6H15NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 145224-94-8
- Molecular Formula
- C6H15NO5S
- Molecular Mass
- 213.26 g/mol
Identifiers
CAS Registry Number
145224-94-8
SMILES
O.O=S(=O)(O)CCN1CCOCC1
InChI Key
MIIIXQJBDGSIKL-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO4S.H2O/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H2
Names and Synonyms
- 4-Morpholineethanesulfonic Acid, Hydrate (1:1) Synonym
- 4-Morpholineethanesulfonic acid, hydrate (1:1) Synonym
- 4-Morpholineethanesulfonic acid, monohydrate Synonym
- 4-Morpholineethanesulfonic acid hydrate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.26 g/mol | CAS Common Chemistry |
| 213.25499999999994 g/mol | RDKit | |
| 213.255 g/mol | RDKit | |
| 213.248 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCN1CCOCC1.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H13NO4S.H2O/c8-12(9,10)6-3-7-1-4-11-5-2-7;/h1-6H2,(H,8,9,10);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MIIIXQJBDGSIKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Morpholineethanesulfonic acid, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.34 Ų | RDKit |
| 107.84 Ų | chempirical lib | |
| LogP | -1.6182999999999987 | RDKit |
| -1.6183 | RDKit | |
| Molar Refractivity | 47.288400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 213.06709358 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 213.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO5S.
